4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid

C17H12O5 — CID 10469817

IUPAC4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid
SMILESCc1ccc2c(c1)C(=O)C(=O)C(c1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C17H12O5/c1-9-2-7-13-12(8-9)14(18)15(19)16(22-13)10-3-5-11(6-4-10)17(20)21/h2-8,16H,1H3,(H,20,21)
InChIKeyDEYBCLFNTJKHFL-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.58
Rot. Bonds2

About 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid

4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid (PubChem CID 10469817) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid
PubChem CID10469817
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid
SMILESCc1ccc2c(c1)C(=O)C(=O)C(c1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C17H12O5/c1-9-2-7-13-12(8-9)14(18)15(19)16(22-13)10-3-5-11(6-4-10)17(20)21/h2-8,16H,1H3,(H,20,21)
InChIKeyDEYBCLFNTJKHFL-UHFFFAOYSA-N
XLogP2.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]-6-methylchromen-4-one
CID 175408655
2-(4-bromobenzoyl)-5-methyl-1-benzofuran-3-one
CID 13443105
(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
CID 129410506
indigane;4-methylbenzoic acid
CID 173230327
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
sodium 4-methylbenzoic acid
CID 164511663
diethyl 8-methyl-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate
CID 102424097
5-methyl-1-benzofuran-2,3-dione
CID 56974146
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
CID 22897789

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid?
The IUPAC name of 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid (CID 10469817) is 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid?
The canonical SMILES for 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid is Cc1ccc2c(c1)C(=O)C(=O)C(c1ccc(C(=O)O)cc1)O2.
What is the InChIKey of 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid?
The InChIKey is DEYBCLFNTJKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-9-2-7-13-12(8-9)14(18)15(19)16(22-13)10-3-5-11(6-4-10)17(20)21/h2-8,16H,1H3,(H,20,21).
What are the key properties of 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid?
4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid is sourced from PubChem (CID 10469817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).